# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2000
# CCDC Number: 440/229

data_Co(4,4'-bpy)(N(CN)2)2

_audit_creation_method            SHELXL-97

# SUBMISSION DETAILS

_publ_contact_author_name    'Prof. Song Gao'
_publ_contact_author_address
;
State Key Laboratory of Rare Earth Materials Chemistry and Applications &
PKU-HKU Joint Laboratory in Rare Earth Materials and Bioinorganic Chemistry
Peking University - Nonius. B. V. Demo Lab For X-Ray Diffaraction
Department of Chemistry
Peking University
Beijing 100871
People's Republic of China
;
_publ_contact_author_email  Gaosong@chemms.chem.pku.edu.cn
_publ_contact_author_phone  '86-(10)-62756320'
_publ_contact_author_fax  '86-(10)-62751708'

_publ_requested_journal   'New. J. Chem.'
_publ_requested_category         FM#

_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C14 H8 Co N8'
_chemical_formula_weight          347.21

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co'  'Co'   0.3494   0.9721
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            'orthogonal'
_symmetry_space_group_name_H-M    'Pnma'

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z'
 '-x-1/2, y-1/2, z-1/2'

_cell_length_a                    16.9221(7)
_cell_length_b                    11.4251(4)
_cell_length_c                    8.6147(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1665.54(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     22052
_cell_measurement_theta_min       3.57
_cell_measurement_theta_max       27.87

_exptl_crystal_description        'block'
_exptl_crystal_colour             'red'
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.385
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              700
_exptl_absorpt_coefficient_mu     1.041
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.843
_exptl_absorpt_correction_T_max   0.904
_exptl_absorpt_process_details    '(Blessing, 1995, 1997)'

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'NONIUS KappaCCD'
_diffrn_measurement_method        'CCD'
_diffrn_detector_area_resol_mean  0.76
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             22052
_diffrn_reflns_av_R_equivalents   0.0865
_diffrn_reflns_av_sigmaI/netI     0.0429
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          3.57
_diffrn_reflns_theta_max          27.87
_reflns_number_total              2075
_reflns_number_gt                 1632
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'KappaCCD (Nonius B. V., 1998)'
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction         
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+14.2933P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0042(17)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          2075
_refine_ls_number_parameters      183
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0970
_refine_ls_R_factor_gt            0.0772
_refine_ls_wR_factor_ref          0.2644
_refine_ls_wR_factor_gt           0.2543
_refine_ls_goodness_of_fit_ref    1.179
_refine_ls_restrained_S_all       1.179
_refine_ls_shift/su_max           0.046
_refine_ls_shift/su_mean          0.011

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Co1 Co 0.13830(7) 0.2500 0.17637(13) 0.0272(4) Uani 1 2 d S . .
N1 N 0.0134(5) 0.2500 0.2179(12) 0.054(3) Uani 1 2 d S . .
N21 N -0.097(2) 0.221(2) 0.386(4) 0.043(11) Uani 0.25 1 d P . .
N22 N -0.104(2) 0.167(3) 0.350(6) 0.068(14) Uani 0.25 1 d P . .
N3 N -0.2376(5) 0.2500 0.3492(12) 0.049(2) Uani 1 2 d S . .
N4 N 0.1215(6) 0.2500 -0.0667(10) 0.046(2) Uani 1 2 d S . .
N51 N 0.079(2) 0.218(3) -0.333(5) 0.057(15) Uani 0.25 1 d P . .
N52 N 0.110(4) 0.165(4) -0.326(4) 0.10(2) Uani 0.25 1 d P . .
N6 N 0.1504(7) 0.2500 -0.5784(11) 0.057(3) Uani 1 2 d S . .
N7 N 0.1384(4) 0.0611(5) 0.1763(7) 0.0409(13) Uani 1 1 d . . .
C1 C -0.0405(8) 0.2500 0.2809(18) 0.086(5) Uani 1 2 d S . .
C2 C -0.1732(8) 0.2500 0.3476(17) 0.085(6) Uani 1 2 d S . .
C3 C 0.1113(9) 0.2500 -0.1902(15) 0.090(6) Uani 1 2 d S . .
C4 C 0.1242(10) 0.2500 -0.4581(15) 0.096(6) Uani 1 2 d S . .
C5 C 0.1359(5) -0.1842(7) 0.1752(9) 0.0463(17) Uani 1 1 d . . .
C6 C 0.0832(10) -0.1224(12) 0.104(2) 0.055(4) Uani 0.530(11) 1 d P A 1
H6 H 0.0426 -0.1609 0.0517 0.066 Uiso 0.530(11) 1 calc PR A 1
C7 C 0.0848(10) -0.0013(13) 0.101(2) 0.056(4) Uani 0.530(11) 1 d P A 1
H7 H 0.0465 0.0380 0.0437 0.068 Uiso 0.530(11) 1 calc PR A 1
C8 C 0.1892(9) 0.0001(12) 0.265(2) 0.051(4) Uani 0.530(11) 1 d P A 1
H8 H 0.2266 0.0414 0.3221 0.061 Uiso 0.530(11) 1 calc PR A 1
C9 C 0.1889(9) -0.1225(12) 0.277(2) 0.050(4) Uani 0.530(11) 1 d P A 1
H9 H 0.2213 -0.1617 0.3467 0.060 Uiso 0.530(11) 1 calc PR A 1
C10 C 0.0927(15) -0.1197(17) 0.264(2) 0.075(7) Uani 0.470(11) 1 d P A 2
H10 H 0.0560 -0.1572 0.3275 0.090 Uiso 0.470(11) 1 calc PR A 2
C11 C 0.0969(14) -0.0012(14) 0.272(2) 0.062(6) Uani 0.470(11) 1 d P A 2
H11 H 0.0690 0.0370 0.3504 0.074 Uiso 0.470(11) 1 calc PR A 2
C12 C 0.1774(12) 0.0009(14) 0.065(2) 0.056(5) Uani 0.470(11) 1 d P A 2
H12 H 0.2052 0.0435 -0.0092 0.067 Uiso 0.470(11) 1 calc PR A 2
C13 C 0.1785(13) -0.1190(14) 0.054(2) 0.058(5) Uani 0.470(11) 1 d P A 2
H13 H 0.2050 -0.1571 -0.0261 0.069 Uiso 0.470(11) 1 calc PR A 2

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Co1 0.0302(7) 0.0258(6) 0.0256(6) 0.000 0.0005(5) 0.000
N1 0.031(5) 0.068(6) 0.063(6) 0.000 0.008(4) 0.000
N21 0.029(12) 0.03(3) 0.073(17) 0.027(15) -0.001(11) -0.004(11)
N22 0.025(14) 0.04(3) 0.13(4) 0.03(2) 0.028(18) -0.009(16)
N3 0.028(4) 0.054(5) 0.065(6) 0.000 0.004(4) 0.000
N4 0.061(6) 0.052(5) 0.027(4) 0.000 -0.001(4) 0.000
N51 0.072(19) 0.06(4) 0.034(13) -0.011(18) -0.017(12) -0.027(18)
N52 0.23(7) 0.05(3) 0.017(13) 0.000(17) 0.02(3) -0.03(3)
N6 0.079(7) 0.063(6) 0.030(4) 0.000 -0.020(5) 0.000
N7 0.047(3) 0.030(3) 0.045(3) -0.001(2) 0.003(3) 0.001(3)
C1 0.033(6) 0.157(17) 0.066(9) 0.000 0.007(6) 0.000
C2 0.043(7) 0.156(18) 0.058(8) 0.000 0.009(6) 0.000
C3 0.060(8) 0.17(2) 0.034(7) 0.000 0.002(6) 0.000
C4 0.080(11) 0.19(2) 0.024(6) 0.000 -0.005(6) 0.000
C5 0.046(4) 0.038(4) 0.054(4) 0.001(3) 0.004(4) -0.002(3)
C6 0.058(9) 0.031(7) 0.077(11) 0.003(7) -0.029(8) -0.003(7)
C7 0.054(9) 0.036(8) 0.079(11) -0.008(8) -0.025(8) 0.001(7)
C8 0.053(9) 0.031(7) 0.069(10) -0.008(7) -0.024(7) 0.001(6)
C9 0.049(8) 0.031(7) 0.070(10) 0.001(7) -0.022(7) -0.001(6)
C10 0.114(18) 0.047(11) 0.063(12) 0.015(10) 0.052(13) -0.005(11)
C11 0.103(16) 0.029(8) 0.053(10) 0.005(7) 0.040(11) -0.002(9)
C12 0.076(12) 0.032(8) 0.059(11) 0.014(8) 0.037(9) 0.005(8)
C13 0.089(14) 0.035(8) 0.050(10) -0.005(7) 0.029(9) 0.006(9)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Co1 N4 2.113(9) . y
Co1 N3 2.112(9) 6_656 y
Co1 N6 2.122(9) 1_556 y
Co1 N1 2.143(9) . y
Co1 N7 2.158(6) . y
Co1 N7 2.158(6) 7_565 y
N1 C1 1.062(15) . y
N21 N21 0.65(5) 7_565 y
N21 N22 0.70(4) . y
N21 N22 1.32(5) 7_565 ?
N21 C1 1.36(4) . ?
N21 C2 1.37(4) . ?
N22 N21 1.32(5) 7_565 ?
N22 C2 1.50(4) . ?
N22 C1 1.55(3) . ?
N22 N22 1.90(7) 7_565 ?
N3 C2 1.090(16) . ?
N3 Co1 2.112(9) 6_556 y
N4 C3 1.078(15) . ?
N51 N51 0.72(6) 7_565 ?
N51 N52 0.81(6) . ?
N51 C4 1.37(5) . ?
N51 C3 1.39(4) . ?
N51 N52 1.44(7) 7_565 ?
N52 N51 1.44(7) 7_565 ?
N52 C4 1.52(4) . ?
N52 C3 1.52(4) . ?
N6 C4 1.128(17) . ?
N6 Co1 2.122(9) 1_554 y
N7 C11 1.298(17) . ?
N7 C7 1.323(16) . ?
N7 C8 1.346(15) . ?
N7 C12 1.353(17) . ?
C1 N21 1.36(4) 7_565 ?
C1 N22 1.55(3) 7_565 ?
C2 N21 1.37(4) 7_565 ?
C2 N22 1.50(4) 7_565 ?
C3 N51 1.39(4) 7_565 ?
C3 N52 1.52(4) 7_565 ?
C4 N51 1.37(5) 7_565 ?
C4 N52 1.52(4) 7_565 ?
C5 C10 1.29(2) . ?
C5 C6 1.295(16) . ?
C5 C9 1.438(16) . ?
C5 C13 1.472(18) . ?
C5 C5 1.503(15) 7 ?
C6 C7 1.38(2) . ?
C8 C9 1.404(19) . ?
C10 C11 1.36(3) . ?
C12 C13 1.37(2) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N4 Co1 N3 91.8(4) . 6_656 y
N4 Co1 N6 177.8(4) . 1_556 y
N3 Co1 N6 90.4(4) 6_656 1_556 y
N4 Co1 N1 91.9(4) . . y
N3 Co1 N1 176.4(4) 6_656 . y
N6 Co1 N1 85.9(4) 1_556 . y
N4 Co1 N7 89.98(17) . . y
N3 Co1 N7 89.97(17) 6_656 . y
N6 Co1 N7 90.02(17) 1_556 . y
N1 Co1 N7 90.04(17) . . y
N4 Co1 N7 89.98(17) . 7_565 y
N3 Co1 N7 89.97(17) 6_656 7_565 y
N6 Co1 N7 90.02(17) 1_556 7_565 y
N1 Co1 N7 90.04(17) . 7_565 y
N7 Co1 N7 179.9(4) . 7_565 y
C1 N1 Co1 158.9(12) . . y
N21 N21 N22 152(6) 7_565 . y
N21 N21 N22 15(3) 7_565 7_565 y
N22 N21 N22 137(9) . 7_565 ?
N21 N21 C1 76.0(11) 7_565 . ?
N22 N21 C1 92(6) . . ?
N22 N21 C1 71(3) 7_565 . ?
N21 N21 C2 76.2(10) 7_565 . ?
N22 N21 C2 86(5) . . ?
N22 N21 C2 68(3) 7_565 . ?
C1 N21 C2 116(3) . . ?
N21 N22 N21 14(3) . 7_565 ?
N21 N22 C2 66(5) . . ?
N21 N22 C2 58(3) 7_565 . ?
N21 N22 C1 61(4) . . ?
N21 N22 C1 56(2) 7_565 . ?
C2 N22 C1 99(2) . . ?
N21 N22 N22 28(6) . 7_565 ?
N21 N22 N22 15(3) 7_565 7_565 ?
C2 N22 N22 50.9(13) . 7_565 ?
C1 N22 N22 52.4(15) . 7_565 ?
C2 N3 Co1 173.3(12) . 6_556 y
C3 N4 Co1 178.6(12) . . y
N51 N51 N52 139(6) 7_565 . ?
N51 N51 C4 74.7(14) 7_565 . ?
N52 N51 C4 84(6) . . ?
N51 N51 C3 74.9(14) 7_565 . ?
N52 N51 C3 83(5) . . ?
C4 N51 C3 114(2) . . ?
N51 N51 N52 22(3) 7_565 7_565 ?
N52 N51 N52 117(9) . 7_565 ?
C4 N51 N52 65(3) . 7_565 ?
C3 N51 N52 65(3) . 7_565 ?
N51 N52 N51 19(3) . 7_565 ?
N51 N52 C4 64(5) . . ?
N51 N52 C4 55(3) 7_565 . ?
N51 N52 C3 65(4) . . ?
N51 N52 C3 56(3) 7_565 . ?
C4 N52 C3 99(3) . . ?
C4 N6 Co1 151.3(12) . 1_554 y
C11 N7 C7 69.4(13) . . ?
C11 N7 C8 72.4(13) . . ?
C7 N7 C8 116.0(10) . . ?
C11 N7 C12 116.0(11) . . ?
C7 N7 C12 73.3(12) . . ?
C8 N7 C12 80.1(12) . . ?
C11 N7 Co1 123.2(9) . . y
C7 N7 Co1 122.6(8) . . y
C8 N7 Co1 121.2(7) . . y
C12 N7 Co1 120.6(7) . . y
N1 C1 N21 161.2(16) . . ?
N1 C1 N21 161.2(16) . 7_565 ?
N21 C1 N21 28(2) . 7_565 ?
N1 C1 N22 142.4(15) . 7_565 ?
N21 C1 N22 53(2) . 7_565 ?
N21 C1 N22 27(2) 7_565 7_565 ?
N1 C1 N22 142.4(15) . . ?
N21 C1 N22 27(2) . . ?
N21 C1 N22 53(2) 7_565 . ?
N22 C1 N22 75(3) 7_565 . ?
N3 C2 N21 159.7(17) . 7_565 ?
N3 C2 N21 159.7(17) . . ?
N21 C2 N21 28(2) 7_565 . ?
N3 C2 N22 140.9(12) . 7_565 ?
N21 C2 N22 27.9(18) 7_565 7_565 ?
N21 C2 N22 54(2) . 7_565 ?
N3 C2 N22 140.9(12) . . ?
N21 C2 N22 54(2) 7_565 . ?
N21 C2 N22 27.9(18) . . ?
N22 C2 N22 78(3) 7_565 . ?
N4 C3 N51 159.1(19) . . ?
N4 C3 N51 159.1(19) . 7_565 ?
N51 C3 N51 30(3) . 7_565 ?
N4 C3 N52 139.4(17) . . ?
N51 C3 N52 32(2) . . ?
N51 C3 N52 59(3) 7_565 . ?
N4 C3 N52 139.4(17) . 7_565 ?
N51 C3 N52 59(3) . 7_565 ?
N51 C3 N52 32(2) 7_565 7_565 ?
N52 C3 N52 80(3) . 7_565 ?
N6 C4 N51 160.6(15) . . ?
N6 C4 N51 160.6(15) . 7_565 ?
N51 C4 N51 31(3) . 7_565 ?
N6 C4 N52 138.7(19) . 7_565 ?
N51 C4 N52 59(3) . 7_565 ?
N51 C4 N52 32(3) 7_565 7_565 ?
N6 C4 N52 138.7(19) . . ?
N51 C4 N52 32(3) . . ?
N51 C4 N52 59(3) 7_565 . ?
N52 C4 N52 80(3) 7_565 . ?
C10 C5 C6 65.3(14) . . ?
C10 C5 C9 73.2(14) . . ?
C6 C5 C9 116.9(10) . . ?
C10 C5 C13 114.3(12) . . ?
C6 C5 C13 73.9(12) . . ?
C9 C5 C13 83.0(11) . . ?
C10 C5 C5 124.8(9) . 7 ?
C6 C5 C5 123.1(7) . 7 ?
C9 C5 C5 119.4(6) . 7 ?
C13 C5 C5 120.4(7) . 7 ?
C5 C6 C7 122.6(14) . . ?
N7 C7 C6 122.9(14) . . ?
N7 C8 C9 123.7(13) . . ?
C8 C9 C5 116.6(12) . . ?
C5 C10 C11 124.7(16) . . ?
N7 C11 C10 122.9(16) . . ?
N7 C12 C13 124.2(14) . . ?
C12 C13 C5 116.7(14) . . ?

_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.87
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    1.509
_refine_diff_density_min   -1.598
_refine_diff_density_rms    0.135